4-[4-[4-[4-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile

C₂₉H₂₅N₇O₂ — CID 118413920

About 4-[4-[4-[4-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile

4-[4-[4-[4-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile (PubChem CID 118413920) has the molecular formula C₂₉H₂₅N₇O₂ and a molecular weight of 503.57 g/mol. Its IUPAC name is 4-[4-[4-[4-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[4-[4-[4-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile
• PubChem CID: 118413920
• Molecular Formula: C₂₉H₂₅N₇O₂
• Molecular Weight: 503.57 g/mol
• Exact Mass: 503.21
• IUPAC Name: 4-[4-[4-[4-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile
• SMILES: Cc1[nH]c(C2CCN(c3ncnc4[nH]c(-c5ccc(C#N)cc5)cc34)CC2)nc1-c1ccc2c(c1)OCO2
• InChI: InChI=1S/C29H25N7O2/c1-17-26(21-6-7-24-25(12-21)38-16-37-24)35-27(33-17)20-8-10-36(11-9-20)29-22-13-23(34-28(22)31-15-32-29)19-4-2-18(14-30)3-5-19/h2-7,12-13,15,20H,8-11,16H2,1H3,(H,33,35)(H,31,32,34)
• InChIKey: POVZWVFHWJPDSJ-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 115.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.57
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[4-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile?

The IUPAC name of 4-[4-[4-[4-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile (CID 118413920) is 4-[4-[4-[4-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile.

What is the SMILES notation for 4-[4-[4-[4-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile?

The canonical SMILES for 4-[4-[4-[4-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile is Cc1[nH]c(C2CCN(c3ncnc4[nH]c(-c5ccc(C#N)cc5)cc34)CC2)nc1-c1ccc2c(c1)OCO2.

What is the InChIKey of 4-[4-[4-[4-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile?

The InChIKey is POVZWVFHWJPDSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N7O2/c1-17-26(21-6-7-24-25(12-21)38-16-37-24)35-27(33-17)20-8-10-36(11-9-20)29-22-13-23(34-28(22)31-15-32-29)19-4-2-18(14-30)3-5-19/h2-7,12-13,15,20H,8-11,16H2,1H3,(H,33,35)(H,31,32,34).

What are the key properties of 4-[4-[4-[4-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile?

4-[4-[4-[4-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile has a molecular weight of 503.57 g/mol, XLogP of 5.31, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[4-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile is sourced from PubChem (CID 118413920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118413920 — identifiers, structure, computed properties (public domain)

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